REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eeo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVMFHAKI HRATVTQADL HYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 3.636 124.039 120.400 0.005 0.000 2.138 2 K HA 0.637 4.957 4.320 0.000 0.000 0.263 2 K C -0.925 175.681 176.600 0.010 0.000 0.965 2 K CA -0.520 55.770 56.287 0.005 0.000 0.868 2 K CB 1.808 34.311 32.500 0.004 0.000 1.083 2 K HN 0.720 nan 8.250 nan 0.000 0.443 3 R N 0.674 121.181 120.500 0.012 0.000 2.589 3 R HA 0.437 4.777 4.340 0.000 0.000 0.293 3 R C -0.497 175.819 176.300 0.026 0.000 0.963 3 R CA -0.956 55.155 56.100 0.019 0.000 0.905 3 R CB 1.597 31.909 30.300 0.019 0.000 1.144 3 R HN 0.196 nan 8.270 nan 0.000 0.459 4 V N 4.946 124.881 119.914 0.035 0.000 2.406 4 V HA 0.319 4.439 4.120 0.000 0.000 0.272 4 V C 0.101 176.235 176.094 0.066 0.000 1.043 4 V CA -0.064 62.265 62.300 0.049 0.000 0.915 4 V CB 1.100 32.952 31.823 0.047 0.000 0.988 4 V HN 0.611 nan 8.190 nan 0.000 0.466 5 M N 5.292 124.942 119.600 0.082 0.000 2.530 5 M HA 0.460 4.940 4.480 0.000 0.000 0.307 5 M C -0.629 175.769 176.300 0.164 0.000 1.161 5 M CA -0.648 54.715 55.300 0.105 0.000 0.903 5 M CB 2.142 34.777 32.600 0.058 0.000 1.711 5 M HN 0.601 nan 8.290 nan 0.000 0.451 6 F N 3.359 123.334 119.950 0.040 0.000 2.506 6 F HA 0.213 4.740 4.527 -0.000 0.000 0.371 6 F C 0.942 176.775 175.800 0.055 0.000 1.078 6 F CA 0.287 58.297 58.000 0.017 0.000 1.195 6 F CB 0.207 39.202 39.000 -0.008 0.000 1.099 6 F HN 0.723 nan 8.300 nan 0.000 0.548 7 H N 3.751 122.662 119.070 -0.265 0.000 2.885 7 H HA 0.731 5.287 4.556 0.000 0.000 0.260 7 H C -0.486 174.597 175.328 -0.409 0.000 0.985 7 H CA 0.195 56.005 56.048 -0.397 0.000 1.210 7 H CB 0.203 29.870 29.762 -0.157 0.000 1.466 7 H HN 0.701 nan 8.280 nan 0.000 0.493 8 A N 0.570 123.040 122.820 -0.583 0.000 2.599 8 A HA 0.625 4.945 4.320 0.000 0.000 0.294 8 A C -1.629 176.025 177.584 0.117 0.000 1.055 8 A CA -0.659 51.243 52.037 -0.225 0.000 0.683 8 A CB 1.575 20.427 19.000 -0.247 0.000 1.278 8 A HN 0.523 nan 8.150 nan 0.000 0.412 9 K N 0.483 121.001 120.400 0.196 0.000 2.575 9 K HA 0.769 5.089 4.320 0.000 0.000 0.279 9 K C -1.833 174.834 176.600 0.110 0.000 0.969 9 K CA -0.728 55.657 56.287 0.162 0.000 0.868 9 K CB 1.582 34.196 32.500 0.190 0.000 1.457 9 K HN 0.491 nan 8.250 nan 0.000 0.426 10 I N 2.166 122.783 120.570 0.078 0.000 2.382 10 I HA 0.224 4.394 4.170 0.000 0.000 0.286 10 I C -0.897 175.274 176.117 0.090 0.000 1.002 10 I CA -0.907 60.435 61.300 0.070 0.000 1.135 10 I CB 1.363 39.382 38.000 0.032 0.000 1.288 10 I HN 0.647 nan 8.210 nan 0.000 0.448 11 H N 6.464 125.534 119.070 -0.000 0.000 2.489 11 H HA 0.405 4.961 4.556 0.000 0.000 0.322 11 H C -0.102 175.218 175.328 -0.013 0.000 1.091 11 H CA -0.257 55.784 56.048 -0.013 0.000 1.291 11 H CB 0.630 30.387 29.762 -0.008 0.000 1.436 11 H HN 0.427 nan 8.280 nan 0.000 0.480 12 R N 1.933 122.102 120.500 -0.551 0.000 3.264 12 R HA -0.179 4.162 4.340 0.000 0.000 0.251 12 R C -0.668 175.534 176.300 -0.163 0.000 0.971 12 R CA 0.501 56.370 56.100 -0.385 0.000 0.658 12 R CB -1.723 28.332 30.300 -0.408 0.000 1.095 12 R HN 0.601 nan 8.270 nan 0.000 0.443 13 A N 0.385 123.137 122.820 -0.113 0.000 2.322 13 A HA 0.510 4.830 4.320 0.000 0.000 0.269 13 A C 0.487 178.034 177.584 -0.063 0.000 1.094 13 A CA -0.044 51.955 52.037 -0.064 0.000 0.807 13 A CB 0.839 19.813 19.000 -0.043 0.000 1.047 13 A HN 0.199 nan 8.150 nan 0.000 0.487 14 T N 1.484 116.011 114.554 -0.046 0.000 2.767 14 T HA 0.416 4.766 4.350 0.000 0.000 0.284 14 T C -0.083 174.596 174.700 -0.035 0.000 0.973 14 T CA -0.281 61.795 62.100 -0.041 0.000 0.996 14 T CB 0.966 69.814 68.868 -0.033 0.000 0.927 14 T HN 0.419 nan 8.240 nan 0.000 0.456 15 V N 4.581 124.473 119.914 -0.037 0.000 2.479 15 V HA 0.122 4.242 4.120 0.000 0.000 0.281 15 V C 1.771 177.847 176.094 -0.029 0.000 1.031 15 V CA 0.375 62.654 62.300 -0.035 0.000 1.038 15 V CB 0.680 32.481 31.823 -0.036 0.000 0.981 15 V HN 1.167 nan 8.190 nan 0.000 0.478 16 T N 1.118 115.655 114.554 -0.028 0.000 3.014 16 T HA 0.196 4.546 4.350 0.000 0.000 0.250 16 T C 0.366 175.053 174.700 -0.022 0.000 1.060 16 T CA 0.226 62.312 62.100 -0.022 0.000 1.040 16 T CB 0.140 68.996 68.868 -0.020 0.000 0.971 16 T HN 0.797 nan 8.240 nan 0.000 0.497 17 Q N -0.295 119.489 119.800 -0.027 0.000 2.633 17 Q HA 0.717 5.057 4.340 0.000 0.000 0.289 17 Q C -2.180 173.798 176.000 -0.037 0.000 0.940 17 Q CA -1.503 54.285 55.803 -0.026 0.000 0.785 17 Q CB 1.496 30.219 28.738 -0.024 0.000 1.467 17 Q HN 0.275 nan 8.270 nan 0.000 0.401 18 A N 0.926 123.728 122.820 -0.031 0.000 2.574 18 A HA 0.668 4.988 4.320 0.000 0.000 0.297 18 A C -1.922 175.648 177.584 -0.024 0.000 1.062 18 A CA -0.379 51.634 52.037 -0.041 0.000 0.686 18 A CB 2.204 21.184 19.000 -0.034 0.000 1.285 18 A HN 0.704 nan 8.150 nan 0.000 0.403 19 D N 2.120 122.500 120.400 -0.034 0.000 2.381 19 D HA 0.194 4.834 4.640 0.000 0.000 0.245 19 D C 0.527 176.852 176.300 0.042 0.000 1.297 19 D CA -0.441 53.573 54.000 0.023 0.000 0.931 19 D CB 1.144 41.973 40.800 0.049 0.000 1.334 19 D HN 0.345 nan 8.370 nan 0.000 0.535 20 L N 3.284 124.499 121.223 -0.012 0.000 2.081 20 L HA -0.075 4.265 4.340 0.000 0.000 0.212 20 L C 1.026 177.777 176.870 -0.198 0.000 1.080 20 L CA 1.958 56.715 54.840 -0.137 0.000 0.754 20 L CB -0.287 41.607 42.059 -0.274 0.000 0.893 20 L HN 0.434 nan 8.230 nan 0.000 0.433 21 H N -1.150 117.995 119.070 0.124 0.000 2.550 21 H HA 0.132 4.688 4.556 0.000 0.000 0.304 21 H C -0.050 175.334 175.328 0.092 0.000 1.086 21 H CA -0.198 55.903 56.048 0.089 0.000 1.089 21 H CB -0.739 29.048 29.762 0.041 0.000 1.528 21 H HN 0.497 nan 8.280 nan 0.000 0.539 22 Y N -0.389 119.945 120.300 0.056 0.000 2.158 22 Y HA 0.346 4.897 4.550 0.000 0.000 0.365 22 Y C -0.201 175.722 175.900 0.038 0.000 1.301 22 Y CA -0.662 57.463 58.100 0.041 0.000 1.735 22 Y CB 0.434 38.904 38.460 0.017 0.000 1.509 22 Y HN -0.208 nan 8.280 nan 0.000 0.657 23 V N 0.000 119.608 119.914 -0.509 0.000 2.409 23 V HA 0.000 4.120 4.120 0.000 0.000 0.244 23 V CA 0.000 61.967 62.300 -0.555 0.000 1.235 23 V CB 0.000 31.700 31.823 -0.205 0.000 1.184 23 V HN 0.000 nan 8.190 nan 0.000 0.556